Information card for entry 1553008

Structure parameters

• Formula: C26 H31 N3 O5
• Calculated formula: C26 H31 N3 O5
• SMILES: O=C(OC(C)(C)C)N1N(C(=O)OC(C)(C)C)CN(=O)=C(c2ccccc2)C\1=C/c1ccccc1
• Title of publication: N-Allenylnitrone acts as 2-azadiene in the Cu-catalyzed cascade reaction of O-propargylic oximes with azodicarboxylates
• Authors of publication: Nakamura, Itaru; Jo, Takeru; Zhang, Dong; Terada, Masahiro
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 914
• a: 6.7701 ± 0.0015 Å
• b: 11.166 ± 0.003 Å
• c: 17.891 ± 0.004 Å
• α: 74.17 ± 0.005°
• β: 82.524 ± 0.006°
• γ: 85.51 ± 0.006°
• Cell volume: 1288.8 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No